Search results
Results from the WOW.Com Content Network
www.schrodinger.com /products /glide Glide is a molecular modeling software for docking of small molecules into proteins and other biopolymers . [ 1 ] [ 2 ] It was developed by Schrödinger, Inc.
During the course of the docking process, the ligand and the protein adjust their conformation to achieve an overall "best-fit" and this kind of conformational adjustment resulting in the overall binding is referred to as "induced-fit". [5] Molecular docking research focuses on computationally simulating the molecular recognition process.
www.schrodinger.com /products /macromodel MacroModel is a computer program for molecular modelling of organic compounds and biopolymers . It features various chemistry force fields , plus energy minimizing algorithms, to predict geometry and relative conformational energies of molecules . [ 1 ]
Continuous spontaneous localization (CSL) model: [10] The Schrödinger equation is supplemented with a nonlinear and stochastic diffusion process driven by a suitably chosen universal noise coupled to the mass-density of the system, which counteracts the quantum spread of the wave function. As for the GRW model, the larger the system, the ...
Macromolecular docking is the computational modelling of the quaternary structure of complexes formed by two or more interacting biological macromolecules. Protein –protein complexes are the most commonly attempted targets of such modelling, followed by protein– nucleic acid complexes.
These partial charges are stationary with respect to the mass of the atom. But molecular dynamics simulations can explicitly model polarizability with the introduction of induced dipoles through different methods, such as Drude particles or fluctuating charges. This allows for a dynamic redistribution of charge between atoms which responds to ...
Comprehensive life science modeling and simulation suite of applications focused on optimizing drug discovery process: small molecule simulations, QM-MM, pharmacophore modeling, QSAR, protein-ligand docking, protein homology modeling, sequence analysis, protein-protein docking, antibody modeling, etc. Proprietary, trial available
However, the stronger uncertainty relations due to Maccone and Pati provide different uncertainty relations, based on the sum of variances that are guaranteed to be nontrivial whenever the observables are incompatible on the state of the quantum system. [4] (Earlier works on uncertainty relations formulated as the sum of variances include, e.g.,